2-iodo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C7H7IN2O2 — CID 137314890

IUPAC2-iodo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(I)nc2c1COCC2
InChIInChI=1S/C7H7IN2O2/c8-7-9-5-1-2-12-3-4(5)6(11)10-7/h1-3H2,(H,9,10,11)
InChIKeyHTPYHUHXKWOMPN-UHFFFAOYSA-N
MW278.05 g/mol
LogP0.45
Rot. Bonds

About 2-iodo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-iodo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 137314890) has the molecular formula C7H7IN2O2 and a molecular weight of 278.05 g/mol. Its IUPAC name is 2-iodo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-iodo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID137314890
Molecular FormulaC7H7IN2O2
Molecular Weight278.05 g/mol
Exact Mass277.96
IUPAC Name2-iodo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(I)nc2c1COCC2
InChIInChI=1S/C7H7IN2O2/c8-7-9-5-1-2-12-3-4(5)6(11)10-7/h1-3H2,(H,9,10,11)
InChIKeyHTPYHUHXKWOMPN-UHFFFAOYSA-N
XLogP0.45
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.05
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-iodo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 137314890) is 2-iodo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-iodo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-iodo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(I)nc2c1COCC2.
What is the InChIKey of 2-iodo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is HTPYHUHXKWOMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2O2/c8-7-9-5-1-2-12-3-4(5)6(11)10-7/h1-3H2,(H,9,10,11).
What are the key properties of 2-iodo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-iodo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 278.05 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137314890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).